REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2dc2_1_A DATA FIRST_RESID 9 DATA SEQUENCE PIRKVLLLKE DHEGLGISIT GGKEHGVPIL ISEIHPGQPA DRCGGLHVGD DATA SEQUENCE AILAVNGVNL RDTKHKEAVT ILSQQRGEIE FEVVYVA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 P HA 0.000 4.451 4.420 0.052 0.000 0.216 9 P C 0.000 177.353 177.300 0.088 0.000 1.155 9 P CA 0.000 63.141 63.100 0.068 0.000 0.800 9 P CB 0.000 31.741 31.700 0.068 0.000 0.726 10 I N 3.575 124.185 120.570 0.067 0.000 2.496 10 I HA -0.098 4.227 4.170 0.075 -0.111 0.285 10 I C -0.825 175.334 176.117 0.070 0.000 1.080 10 I CA -0.516 60.823 61.300 0.065 0.000 1.404 10 I CB 1.610 39.635 38.000 0.042 0.000 1.403 10 I HN 0.139 8.380 8.210 0.053 0.000 0.539 11 R N 8.631 129.178 120.500 0.078 0.000 2.437 11 R HA 0.334 4.717 4.340 0.072 0.000 0.310 11 R C -1.675 174.661 176.300 0.060 0.000 0.955 11 R CA -2.064 54.082 56.100 0.077 0.000 0.851 11 R CB 2.064 32.427 30.300 0.105 0.000 1.161 11 R HN 0.655 8.972 8.270 0.079 0.000 0.446 12 K N 5.921 126.352 120.400 0.051 0.000 2.264 12 K HA 0.299 4.648 4.320 0.050 0.000 0.277 12 K C -0.808 175.821 176.600 0.048 0.000 1.067 12 K CA -1.278 55.036 56.287 0.046 0.000 0.900 12 K CB 0.179 32.699 32.500 0.032 0.000 1.124 12 K HN 0.271 8.551 8.250 0.049 0.000 0.469 13 V N 6.320 126.271 119.914 0.061 0.000 2.531 13 V HA 0.206 4.348 4.120 0.038 0.000 0.301 13 V C -1.745 174.387 176.094 0.063 0.000 1.034 13 V CA -0.973 61.357 62.300 0.049 0.000 0.865 13 V CB 2.541 34.380 31.823 0.027 0.000 0.995 13 V HN 0.339 8.579 8.190 0.083 0.000 0.424 14 L N 6.853 128.101 121.223 0.041 0.000 2.257 14 L HA 0.271 4.762 4.340 0.064 -0.113 0.290 14 L C -1.011 175.873 176.870 0.022 0.000 1.044 14 L CA -0.600 54.264 54.840 0.041 0.000 0.810 14 L CB 0.562 42.638 42.059 0.028 0.000 1.193 14 L HN 0.382 8.630 8.230 0.030 0.000 0.425 15 L N 3.958 125.195 121.223 0.024 0.000 2.329 15 L HA 0.384 4.714 4.340 -0.018 0.000 0.279 15 L C -1.778 175.088 176.870 -0.007 0.000 1.014 15 L CA -1.281 53.553 54.840 -0.011 0.000 0.814 15 L CB 3.499 45.525 42.059 -0.054 0.000 1.257 15 L HN 0.106 8.370 8.230 0.056 0.000 0.424 16 L N 4.346 125.558 121.223 -0.019 0.000 2.257 16 L HA 0.242 4.711 4.340 -0.013 -0.136 0.290 16 L C -0.929 175.915 176.870 -0.044 0.000 1.044 16 L CA -0.488 54.340 54.840 -0.021 0.000 0.810 16 L CB 0.826 42.877 42.059 -0.014 0.000 1.193 16 L HN 0.251 8.467 8.230 -0.022 0.000 0.425 17 K N 6.004 126.373 120.400 -0.051 0.000 2.164 17 K HA 0.289 4.546 4.320 -0.105 0.000 0.258 17 K C -1.685 174.845 176.600 -0.116 0.000 0.951 17 K CA -1.936 54.299 56.287 -0.087 0.000 0.844 17 K CB 2.723 35.181 32.500 -0.070 0.000 1.099 17 K HN 0.318 8.548 8.250 -0.034 0.000 0.435 18 E N 1.813 121.884 120.200 -0.215 0.000 2.235 18 E HA 0.070 4.324 4.350 -0.160 0.000 0.265 18 E C -0.640 175.786 176.600 -0.289 0.000 0.940 18 E CA -0.994 55.228 56.400 -0.296 0.000 0.819 18 E CB 2.830 32.171 29.700 -0.599 0.000 1.206 18 E HN 0.158 8.369 8.360 -0.247 0.000 0.409 19 D N -0.699 119.602 120.400 -0.165 0.000 2.149 19 D HA -0.216 4.382 4.640 -0.069 0.000 0.198 19 D C 1.138 177.398 176.300 -0.067 0.000 0.990 19 D CA 2.625 56.581 54.000 -0.074 0.000 0.839 19 D CB 0.244 41.047 40.800 0.005 0.000 0.948 19 D HN 0.364 8.673 8.370 -0.102 0.000 0.460 20 H N -3.417 115.643 119.070 -0.016 0.000 2.470 20 H HA -0.024 4.521 4.556 -0.018 0.000 0.289 20 H C 0.177 175.490 175.328 -0.025 0.000 1.033 20 H CA 0.733 56.770 56.048 -0.019 0.000 1.331 20 H CB 0.106 29.859 29.762 -0.015 0.000 1.414 20 H HN 0.058 8.215 8.280 -0.185 0.012 0.545 21 E N 0.479 120.412 120.200 -0.445 0.000 2.283 21 E HA 0.085 4.381 4.350 -0.090 0.000 0.267 21 E C -0.826 175.678 176.600 -0.159 0.000 1.045 21 E CA -0.541 55.716 56.400 -0.238 0.000 0.884 21 E CB 1.459 30.978 29.700 -0.302 0.000 1.106 21 E HN -0.334 7.417 8.360 -0.835 0.108 0.408 22 G N -1.445 107.281 108.800 -0.122 0.000 2.795 22 G HA2 0.206 4.103 3.960 -0.104 0.000 0.267 22 G HA3 0.206 4.089 3.960 -0.128 0.000 0.267 22 G C -0.349 174.479 174.900 -0.119 0.000 1.362 22 G CA -0.862 44.167 45.100 -0.118 0.000 1.048 22 G HN -0.058 8.166 8.290 -0.110 0.000 0.547 23 L N -1.367 119.786 121.223 -0.117 0.000 2.056 23 L HA -0.210 4.068 4.340 -0.104 0.000 0.207 23 L C 0.637 177.436 176.870 -0.119 0.000 1.078 23 L CA 1.688 56.462 54.840 -0.110 0.000 0.749 23 L CB 0.090 42.096 42.059 -0.087 0.000 0.901 23 L HN 0.086 8.245 8.230 -0.117 0.000 0.433 24 G N -3.494 105.227 108.800 -0.132 0.000 2.179 24 G HA2 -0.289 3.845 3.960 -0.113 0.000 0.260 24 G HA3 -0.289 3.636 3.960 -0.058 0.000 0.260 24 G C -1.423 173.511 174.900 0.056 0.000 0.977 24 G CA 0.513 45.572 45.100 -0.069 0.000 0.641 24 G HN 0.124 8.302 8.290 -0.187 0.000 0.533 25 I N -7.062 113.532 120.570 0.040 0.000 2.827 25 I HA 0.486 4.817 4.170 0.135 -0.081 0.298 25 I C -2.227 173.941 176.117 0.085 0.000 1.235 25 I CA -2.265 59.074 61.300 0.065 0.000 1.021 25 I CB 3.780 41.733 38.000 -0.080 0.000 1.259 25 I HN -0.770 7.357 8.210 -0.029 0.065 0.427 26 S N 3.871 119.625 115.700 0.091 0.000 2.475 26 S HA 0.501 5.027 4.470 0.093 0.000 0.298 26 S C -1.198 173.435 174.600 0.056 0.000 1.119 26 S CA -0.945 57.306 58.200 0.084 0.000 1.085 26 S CB 1.820 65.073 63.200 0.087 0.000 1.028 26 S HN 0.389 8.618 8.310 0.062 0.119 0.489 27 I N -0.981 119.644 120.570 0.091 0.000 2.797 27 I HA 0.799 5.131 4.170 0.073 -0.118 0.307 27 I C -0.434 175.765 176.117 0.137 0.000 1.033 27 I CA -2.041 59.329 61.300 0.117 0.000 1.071 27 I CB 3.369 41.463 38.000 0.156 0.000 1.255 27 I HN 0.250 8.526 8.210 0.110 0.000 0.445 28 T N 1.920 116.519 114.554 0.075 0.000 2.883 28 T HA 0.353 4.643 4.350 -0.100 0.000 0.301 28 T C -0.955 173.698 174.700 -0.078 0.000 1.158 28 T CA -1.641 60.436 62.100 -0.038 0.000 1.007 28 T CB 2.619 71.459 68.868 -0.047 0.000 1.186 28 T HN 0.132 8.416 8.240 0.072 0.000 0.499 29 G N 3.427 112.097 108.800 -0.217 0.000 2.265 29 G HA2 -0.171 3.660 3.960 -0.215 0.000 0.246 29 G HA3 -0.171 3.734 3.960 -0.092 0.000 0.246 29 G C -2.680 172.040 174.900 -0.300 0.000 1.299 29 G CA -0.134 44.845 45.100 -0.202 0.000 1.117 29 G HN 0.013 8.120 8.290 -0.305 0.000 0.485 30 G N -0.898 107.824 108.800 -0.131 0.000 1.788 30 G HA2 -0.012 4.007 3.960 0.099 0.000 0.267 30 G HA3 -0.012 3.932 3.960 -0.026 0.000 0.267 30 G C -0.222 174.767 174.900 0.147 0.000 1.786 30 G CA 0.089 45.200 45.100 0.018 0.000 0.915 30 G HN -0.317 7.936 8.290 -0.061 0.000 0.625 31 K N 5.093 125.580 120.400 0.145 0.000 2.103 31 K HA -0.371 4.162 4.320 0.089 -0.160 0.207 31 K C 2.065 178.734 176.600 0.115 0.000 1.048 31 K CA 2.227 58.579 56.287 0.109 0.000 0.930 31 K CB -0.078 32.472 32.500 0.082 0.000 0.716 31 K HN 0.468 8.814 8.250 0.160 0.000 0.444 32 E N -2.017 118.266 120.200 0.137 0.000 2.160 32 E HA -0.246 4.124 4.350 0.033 0.000 0.195 32 E C 1.046 177.657 176.600 0.020 0.000 0.991 32 E CA 2.290 58.725 56.400 0.059 0.000 0.810 32 E CB -0.242 29.470 29.700 0.019 0.000 0.742 32 E HN 0.539 8.989 8.360 0.173 0.014 0.466 33 H N -4.813 114.262 119.070 0.008 0.000 2.502 33 H HA -0.024 4.533 4.556 0.001 0.000 0.283 33 H C 0.310 175.640 175.328 0.004 0.000 1.015 33 H CA 0.505 56.554 56.048 0.002 0.000 1.298 33 H CB 0.774 30.533 29.762 -0.006 0.000 1.411 33 H HN -0.511 7.877 8.280 0.413 0.141 0.556 34 G N -1.189 107.689 108.800 0.131 0.000 2.155 34 G HA2 -0.263 3.731 3.960 0.056 0.000 0.135 34 G HA3 -0.263 3.735 3.960 0.063 0.000 0.135 34 G C -1.253 173.684 174.900 0.062 0.000 1.023 34 G CA -0.254 44.891 45.100 0.074 0.000 0.688 34 G HN -0.283 7.936 8.290 0.146 0.158 0.499 35 V N -5.067 114.887 119.914 0.067 0.000 2.932 35 V HA 0.518 4.661 4.120 0.037 0.000 0.307 35 V C -2.702 173.417 176.094 0.042 0.000 1.147 35 V CA -3.984 58.341 62.300 0.042 0.000 0.951 35 V CB 2.026 33.863 31.823 0.022 0.000 1.031 35 V HN -0.577 7.667 8.190 0.090 0.000 0.426 36 P HA 0.124 4.572 4.420 0.048 0.000 0.272 36 P C -1.019 176.311 177.300 0.049 0.000 1.230 36 P CA -0.743 62.383 63.100 0.043 0.000 0.788 36 P CB 0.816 32.537 31.700 0.035 0.000 0.949 37 I N -1.088 119.524 120.570 0.070 0.000 2.474 37 I HA 0.001 4.349 4.170 0.082 -0.129 0.287 37 I C -0.431 175.733 176.117 0.080 0.000 1.048 37 I CA -1.484 59.874 61.300 0.097 0.000 1.383 37 I CB -0.504 37.596 38.000 0.166 0.000 1.412 37 I HN 0.194 8.444 8.210 0.068 0.000 0.531 38 L N 4.760 126.025 121.223 0.069 0.000 2.350 38 L HA 0.731 5.231 4.340 0.064 -0.122 0.260 38 L C -0.870 176.027 176.870 0.044 0.000 1.015 38 L CA -1.098 53.775 54.840 0.056 0.000 0.821 38 L CB 3.899 45.985 42.059 0.044 0.000 1.370 38 L HN -0.210 8.058 8.230 0.062 0.000 0.416 39 I N -0.676 119.904 120.570 0.016 0.000 2.416 39 I HA 0.132 4.303 4.170 0.002 0.000 0.288 39 I C -0.127 175.984 176.117 -0.009 0.000 1.051 39 I CA -0.672 60.618 61.300 -0.016 0.000 1.375 39 I CB -1.660 36.286 38.000 -0.090 0.000 1.407 39 I HN 0.733 8.828 8.210 0.006 0.118 0.516 40 S N 6.833 122.531 115.700 -0.004 0.000 2.830 40 S HA 0.127 4.602 4.470 0.008 0.000 0.249 40 S C -0.033 174.557 174.600 -0.016 0.000 1.084 40 S CA 0.048 58.247 58.200 -0.002 0.000 0.852 40 S CB 1.274 64.475 63.200 0.001 0.000 0.802 40 S HN -0.092 8.218 8.310 -0.001 0.000 0.481 41 E N 0.938 121.123 120.200 -0.024 0.000 2.191 41 E HA 0.184 4.498 4.350 -0.060 0.000 0.274 41 E C -1.701 174.864 176.600 -0.058 0.000 0.948 41 E CA -1.099 55.268 56.400 -0.055 0.000 0.802 41 E CB 2.380 32.037 29.700 -0.072 0.000 1.137 41 E HN -0.777 7.576 8.360 -0.011 0.000 0.397 42 I N 2.027 122.542 120.570 -0.091 0.000 2.499 42 I HA 0.180 4.342 4.170 -0.014 0.000 0.288 42 I C -0.649 175.407 176.117 -0.101 0.000 1.048 42 I CA -1.404 59.861 61.300 -0.059 0.000 1.062 42 I CB 2.671 40.645 38.000 -0.042 0.000 1.238 42 I HN 0.324 8.468 8.210 -0.111 0.000 0.426 43 H N 7.740 126.787 119.070 -0.037 0.000 2.782 43 H HA 0.254 4.798 4.556 -0.020 0.000 0.285 43 H C -1.796 173.516 175.328 -0.025 0.000 1.093 43 H CA -1.654 54.377 56.048 -0.028 0.000 1.410 43 H CB 0.648 30.392 29.762 -0.029 0.000 1.439 43 H HN 0.480 8.762 8.280 0.176 0.104 0.469 44 P HA -0.126 4.653 4.420 0.022 -0.345 0.276 44 P C 0.386 177.714 177.300 0.045 0.000 1.253 44 P CA 0.266 63.386 63.100 0.032 0.000 0.766 44 P CB 0.081 31.787 31.700 0.010 0.000 0.845 45 G N 2.896 111.715 108.800 0.032 0.000 2.167 45 G HA2 -0.321 3.651 3.960 0.019 0.000 0.194 45 G HA3 -0.321 3.657 3.960 0.030 0.000 0.194 45 G C -1.347 173.567 174.900 0.024 0.000 1.027 45 G CA -0.146 44.971 45.100 0.027 0.000 0.717 45 G HN 0.243 8.686 8.290 0.024 -0.138 0.501 46 Q N -1.838 117.972 119.800 0.017 0.000 2.605 46 Q HA 0.534 4.871 4.340 -0.004 0.000 0.296 46 Q C -2.023 173.966 176.000 -0.019 0.000 1.056 46 Q CA -3.188 52.614 55.803 -0.003 0.000 0.778 46 Q CB 1.918 30.651 28.738 -0.008 0.000 1.497 46 Q HN -0.546 7.735 8.270 0.018 0.000 0.443 47 P HA -0.288 4.111 4.420 -0.034 0.000 0.217 47 P C 0.149 177.414 177.300 -0.058 0.000 1.148 47 P CA 2.733 65.803 63.100 -0.049 0.000 0.828 47 P CB 0.193 31.851 31.700 -0.071 0.000 0.783 48 A N -3.040 119.739 122.820 -0.070 0.000 1.883 48 A HA -0.302 3.946 4.320 -0.121 0.000 0.217 48 A C 2.135 179.685 177.584 -0.057 0.000 1.186 48 A CA 3.016 55.001 52.037 -0.087 0.000 0.624 48 A CB -0.836 18.110 19.000 -0.091 0.000 0.822 48 A HN 0.328 8.412 8.150 -0.064 0.027 0.444 49 D N -1.606 118.776 120.400 -0.030 0.000 2.117 49 D HA -0.183 4.447 4.640 -0.016 0.000 0.198 49 D C 3.056 179.349 176.300 -0.013 0.000 0.982 49 D CA 3.185 57.176 54.000 -0.015 0.000 0.828 49 D CB -0.128 40.671 40.800 -0.002 0.000 0.967 49 D HN -0.509 7.848 8.370 -0.023 0.000 0.464 50 R N -0.469 120.022 120.500 -0.014 0.000 2.120 50 R HA -0.257 4.081 4.340 -0.003 0.000 0.234 50 R C 2.050 178.343 176.300 -0.012 0.000 1.123 50 R CA 2.642 58.737 56.100 -0.009 0.000 0.975 50 R CB -0.024 30.272 30.300 -0.008 0.000 0.866 50 R HN -0.422 7.838 8.270 -0.017 0.000 0.446 51 C N -4.122 115.164 119.300 -0.024 0.000 2.446 51 C HA -0.164 4.287 4.460 -0.016 0.000 0.279 51 C C 0.761 175.744 174.990 -0.013 0.000 1.366 51 C CA 0.929 59.932 59.018 -0.024 0.000 1.763 51 C CB -0.232 27.480 27.740 -0.046 0.000 1.929 51 C HN -0.303 7.794 8.230 -0.034 0.113 0.509 52 G N -0.506 108.287 108.800 -0.011 0.000 2.168 52 G HA2 -0.315 3.650 3.960 0.008 0.000 0.257 52 G HA3 -0.315 3.652 3.960 0.012 0.000 0.257 52 G C 0.274 175.183 174.900 0.015 0.000 0.997 52 G CA 0.989 46.092 45.100 0.005 0.000 0.708 52 G HN -0.534 7.609 8.290 -0.018 0.136 0.520 53 G N -1.683 107.109 108.800 -0.012 0.000 2.739 53 G HA2 0.090 4.077 3.960 0.046 0.000 0.200 53 G HA3 0.090 4.036 3.960 -0.023 0.000 0.200 53 G C -0.789 174.050 174.900 -0.103 0.000 1.069 53 G CA -0.393 44.699 45.100 -0.013 0.000 0.768 53 G HN -0.155 8.060 8.290 -0.035 0.053 0.565 54 L N 3.585 124.718 121.223 -0.149 0.000 2.617 54 L HA -0.090 4.030 4.340 -0.367 0.000 0.282 54 L C -0.676 176.079 176.870 -0.192 0.000 1.174 54 L CA 0.253 54.945 54.840 -0.246 0.000 1.016 54 L CB -2.314 39.616 42.059 -0.215 0.000 1.337 54 L HN -0.299 7.864 8.230 -0.112 0.000 0.460 55 H N 1.802 120.767 119.070 -0.175 0.000 2.567 55 H HA 0.196 4.690 4.556 -0.104 0.000 0.345 55 H C -1.295 173.931 175.328 -0.170 0.000 1.169 55 H CA -2.343 53.602 56.048 -0.172 0.000 1.227 55 H CB 2.044 31.659 29.762 -0.246 0.000 1.607 55 H HN -0.488 7.418 8.280 -0.879 -0.153 0.534 56 V N 0.663 120.646 119.914 0.115 0.000 2.585 56 V HA -0.438 3.692 4.120 0.016 0.000 0.296 56 V C 0.973 177.171 176.094 0.173 0.000 1.035 56 V CA 1.558 63.909 62.300 0.084 0.000 1.084 56 V CB -0.155 31.707 31.823 0.064 0.000 0.953 56 V HN 0.149 8.415 8.190 0.126 0.000 0.483 57 G N 8.591 117.453 108.800 0.102 0.000 2.356 57 G HA2 -0.366 3.654 3.960 0.099 0.000 0.233 57 G HA3 -0.366 3.714 3.960 0.200 0.000 0.233 57 G C -2.029 172.951 174.900 0.134 0.000 1.105 57 G CA -0.210 44.973 45.100 0.139 0.000 0.861 57 G HN 0.973 9.182 8.290 0.043 0.106 0.493 58 D N 1.265 121.664 120.400 -0.002 0.000 2.344 58 D HA 0.563 5.359 4.640 0.011 -0.149 0.239 58 D C -1.866 174.441 176.300 0.012 0.000 1.064 58 D CA -1.041 52.918 54.000 -0.069 0.000 0.829 58 D CB 2.779 43.382 40.800 -0.328 0.000 1.129 58 D HN -0.806 7.549 8.370 -0.026 0.000 0.506 59 A N 5.679 128.531 122.820 0.052 0.000 2.276 59 A HA 0.345 4.699 4.320 0.057 0.000 0.300 59 A C -0.662 176.957 177.584 0.057 0.000 1.235 59 A CA -1.438 50.634 52.037 0.059 0.000 0.867 59 A CB 0.959 19.997 19.000 0.064 0.000 1.137 59 A HN 0.861 8.948 8.150 0.073 0.107 0.527 60 I N 4.190 124.798 120.570 0.064 0.000 2.529 60 I HA -0.209 3.995 4.170 0.057 0.000 0.284 60 I C -0.817 175.296 176.117 -0.008 0.000 1.082 60 I CA 1.840 63.166 61.300 0.042 0.000 1.406 60 I CB 0.027 38.060 38.000 0.054 0.000 1.405 60 I HN 0.309 8.561 8.210 0.069 0.000 0.548 61 L N 3.771 124.962 121.223 -0.053 0.000 2.664 61 L HA 0.400 4.721 4.340 -0.032 0.000 0.198 61 L C -1.314 175.498 176.870 -0.095 0.000 1.057 61 L CA 0.355 55.165 54.840 -0.051 0.000 0.871 61 L CB 3.198 45.241 42.059 -0.026 0.000 1.364 61 L HN 0.169 8.348 8.230 -0.084 0.000 0.483 62 A N -3.518 119.212 122.820 -0.150 0.000 2.515 62 A HA 0.701 5.057 4.320 -0.163 -0.134 0.298 62 A C -2.701 174.694 177.584 -0.315 0.000 1.059 62 A CA -1.002 50.927 52.037 -0.180 0.000 0.698 62 A CB 3.680 22.614 19.000 -0.112 0.000 1.289 62 A HN -0.656 7.401 8.150 -0.155 0.000 0.404 63 V N 0.621 120.345 119.914 -0.317 0.000 2.482 63 V HA 0.500 4.474 4.120 -0.495 -0.151 0.295 63 V C 0.111 176.086 176.094 -0.198 0.000 1.026 63 V CA -1.232 60.826 62.300 -0.404 0.000 0.856 63 V CB 2.768 34.264 31.823 -0.545 0.000 1.001 63 V HN 0.602 8.655 8.190 -0.228 0.000 0.424 64 N N 9.081 127.701 118.700 -0.133 0.000 2.735 64 N HA -0.417 4.296 4.740 -0.045 0.000 0.248 64 N C -0.010 175.463 175.510 -0.063 0.000 1.083 64 N CA 1.302 54.312 53.050 -0.068 0.000 0.703 64 N CB -0.618 37.840 38.487 -0.048 0.000 1.005 64 N HN 1.072 9.263 8.380 -0.141 0.105 0.550 65 G N -4.749 104.008 108.800 -0.071 0.000 2.234 65 G HA2 -0.529 3.400 3.960 -0.052 0.000 0.260 65 G HA3 -0.529 3.406 3.960 -0.042 0.000 0.260 65 G C -0.709 174.154 174.900 -0.061 0.000 0.987 65 G CA 0.328 45.394 45.100 -0.056 0.000 0.625 65 G HN 0.126 8.351 8.290 -0.086 0.012 0.532 66 V N 3.251 123.118 119.914 -0.077 0.000 2.461 66 V HA -0.179 3.908 4.120 -0.055 0.000 0.275 66 V C -0.861 175.182 176.094 -0.086 0.000 1.047 66 V CA 0.063 62.319 62.300 -0.073 0.000 0.955 66 V CB 0.336 32.116 31.823 -0.073 0.000 0.988 66 V HN -0.316 7.611 8.190 -0.090 0.209 0.471 67 N N 5.781 124.443 118.700 -0.063 0.000 2.497 67 N HA -0.140 4.558 4.740 -0.070 0.000 0.268 67 N C -0.278 175.196 175.510 -0.060 0.000 1.171 67 N CA 1.362 54.377 53.050 -0.059 0.000 0.948 67 N CB 0.649 39.113 38.487 -0.039 0.000 1.069 67 N HN 0.431 8.781 8.380 -0.050 0.000 0.460 68 L N 4.551 125.733 121.223 -0.068 0.000 2.515 68 L HA 0.291 4.600 4.340 -0.052 0.000 0.223 68 L C 1.610 178.466 176.870 -0.023 0.000 1.079 68 L CA 0.429 55.236 54.840 -0.055 0.000 0.857 68 L CB 0.965 42.976 42.059 -0.081 0.000 1.050 68 L HN 0.079 8.264 8.230 -0.075 0.000 0.476 69 R N -0.465 120.023 120.500 -0.020 0.000 2.120 69 R HA -0.287 4.057 4.340 0.008 0.000 0.234 69 R C 0.714 177.016 176.300 0.003 0.000 1.123 69 R CA 3.198 59.297 56.100 -0.002 0.000 0.975 69 R CB 0.166 30.464 30.300 -0.003 0.000 0.866 69 R HN -0.810 7.442 8.270 -0.031 0.000 0.446 70 D N -5.775 114.623 120.400 -0.004 0.000 2.340 70 D HA 0.207 4.849 4.640 0.004 0.000 0.217 70 D C -0.796 175.505 176.300 0.001 0.000 1.081 70 D CA 0.479 54.478 54.000 -0.001 0.000 0.842 70 D CB 0.210 41.007 40.800 -0.006 0.000 0.934 70 D HN -0.066 8.274 8.370 -0.013 0.022 0.511 71 T N -3.797 110.757 114.554 0.002 0.000 2.924 71 T HA 0.193 4.546 4.350 0.005 0.000 0.291 71 T C -1.526 173.188 174.700 0.024 0.000 1.045 71 T CA -1.696 60.406 62.100 0.004 0.000 1.015 71 T CB 2.557 71.417 68.868 -0.012 0.000 1.103 71 T HN -0.400 7.637 8.240 0.000 0.203 0.496 72 K N -0.223 120.196 120.400 0.033 0.000 2.090 72 K HA 0.108 4.481 4.320 0.087 0.000 0.250 72 K C 0.932 177.583 176.600 0.085 0.000 1.004 72 K CA -1.319 55.010 56.287 0.070 0.000 0.919 72 K CB 1.334 33.874 32.500 0.067 0.000 1.045 72 K HN -0.061 8.201 8.250 0.021 0.000 0.471 73 H N 4.816 123.910 119.070 0.040 0.000 2.319 73 H HA -0.403 4.170 4.556 0.028 0.000 0.297 73 H C 1.598 176.944 175.328 0.029 0.000 1.097 73 H CA 5.183 61.252 56.048 0.035 0.000 1.285 73 H CB 0.310 30.097 29.762 0.041 0.000 1.368 73 H HN 0.597 9.020 8.280 0.239 0.000 0.495 74 K N -2.327 118.125 120.400 0.087 0.000 2.057 74 K HA -0.326 3.991 4.320 -0.005 0.000 0.207 74 K C 2.536 179.115 176.600 -0.034 0.000 1.049 74 K CA 3.254 59.554 56.287 0.022 0.000 0.931 74 K CB -0.430 32.112 32.500 0.069 0.000 0.714 74 K HN 0.209 8.568 8.250 0.182 0.000 0.440 75 E N -0.849 119.342 120.200 -0.015 0.000 2.110 75 E HA -0.250 4.088 4.350 -0.019 0.000 0.193 75 E C 1.863 178.433 176.600 -0.050 0.000 0.988 75 E CA 2.820 59.206 56.400 -0.023 0.000 0.804 75 E CB -0.459 29.235 29.700 -0.009 0.000 0.745 75 E HN 0.056 8.350 8.360 0.014 0.074 0.458 76 A N -0.750 122.025 122.820 -0.074 0.000 1.972 76 A HA -0.257 4.022 4.320 -0.069 0.000 0.219 76 A C 2.017 179.538 177.584 -0.106 0.000 1.169 76 A CA 3.224 55.206 52.037 -0.091 0.000 0.635 76 A CB -0.682 18.258 19.000 -0.100 0.000 0.810 76 A HN 0.272 8.302 8.150 -0.067 0.080 0.446 77 V N -1.734 118.087 119.914 -0.154 0.000 2.343 77 V HA -0.559 3.492 4.120 -0.116 0.000 0.247 77 V C 1.719 177.776 176.094 -0.062 0.000 1.051 77 V CA 4.340 66.566 62.300 -0.124 0.000 1.036 77 V CB -0.462 31.276 31.823 -0.142 0.000 0.654 77 V HN -0.376 7.589 8.190 -0.194 0.110 0.451 78 T N 2.615 117.138 114.554 -0.052 0.000 2.737 78 T HA -0.326 4.008 4.350 -0.027 0.000 0.265 78 T C 2.098 176.780 174.700 -0.029 0.000 1.038 78 T CA 4.128 66.209 62.100 -0.032 0.000 1.144 78 T CB -0.565 68.288 68.868 -0.025 0.000 0.866 78 T HN -0.722 7.483 8.240 -0.059 0.000 0.434 79 I N 1.356 121.905 120.570 -0.035 0.000 2.226 79 I HA -0.535 3.617 4.170 -0.029 0.000 0.245 79 I C 1.684 177.784 176.117 -0.027 0.000 1.100 79 I CA 3.962 65.241 61.300 -0.034 0.000 1.374 79 I CB -0.283 37.689 38.000 -0.046 0.000 1.057 79 I HN -0.334 7.851 8.210 -0.042 0.000 0.413 80 L N -1.651 119.560 121.223 -0.021 0.000 2.079 80 L HA -0.410 3.944 4.340 0.023 0.000 0.210 80 L C 2.301 179.180 176.870 0.015 0.000 1.081 80 L CA 3.632 58.483 54.840 0.018 0.000 0.752 80 L CB -0.220 41.871 42.059 0.054 0.000 0.896 80 L HN 0.203 8.414 8.230 -0.033 0.000 0.433 81 S N -2.801 112.896 115.700 -0.005 0.000 2.423 81 S HA -0.262 4.202 4.470 -0.009 0.000 0.231 81 S C 0.967 175.560 174.600 -0.011 0.000 1.014 81 S CA 2.842 61.036 58.200 -0.010 0.000 0.965 81 S CB -0.025 63.165 63.200 -0.017 0.000 0.785 81 S HN -0.608 7.594 8.310 -0.014 0.100 0.495 82 Q N -2.139 117.654 119.800 -0.011 0.000 2.170 82 Q HA -0.172 4.161 4.340 -0.012 0.000 0.203 82 Q C 0.179 176.174 176.000 -0.009 0.000 0.976 82 Q CA 1.045 56.840 55.803 -0.012 0.000 0.858 82 Q CB 0.045 28.774 28.738 -0.015 0.000 0.907 82 Q HN -0.681 7.439 8.270 -0.014 0.141 0.433 83 Q N 0.171 119.968 119.800 -0.004 0.000 2.263 83 Q HA -0.214 4.124 4.340 -0.003 0.000 0.270 83 Q C -0.646 175.353 176.000 -0.001 0.000 1.104 83 Q CA 0.004 55.809 55.803 0.002 0.000 0.909 83 Q CB -1.336 27.414 28.738 0.020 0.000 1.214 83 Q HN -0.722 7.425 8.270 -0.002 0.122 0.400 84 R N 3.094 123.590 120.500 -0.006 0.000 2.732 84 R HA 0.089 4.419 4.340 -0.018 0.000 0.278 84 R C 0.585 176.879 176.300 -0.010 0.000 0.976 84 R CA -0.898 55.195 56.100 -0.012 0.000 0.963 84 R CB 2.255 32.548 30.300 -0.011 0.000 1.150 84 R HN -0.045 8.222 8.270 -0.005 0.000 0.478 85 G N 3.010 111.800 108.800 -0.017 0.000 2.815 85 G HA2 -0.528 3.517 3.960 -0.020 0.000 0.326 85 G HA3 -0.528 3.427 3.960 -0.008 0.000 0.326 85 G C -1.307 173.587 174.900 -0.009 0.000 1.191 85 G CA 0.938 46.030 45.100 -0.014 0.000 0.965 85 G HN 0.173 8.447 8.290 -0.027 0.000 0.564 86 E N 5.304 125.503 120.200 -0.001 0.000 2.194 86 E HA 0.115 4.468 4.350 0.005 0.000 0.284 86 E C -0.903 175.706 176.600 0.015 0.000 1.035 86 E CA -0.519 55.884 56.400 0.006 0.000 0.836 86 E CB 0.575 30.279 29.700 0.006 0.000 1.070 86 E HN -0.166 8.194 8.360 -0.001 0.000 0.401 87 I N 6.857 127.445 120.570 0.030 0.000 2.436 87 I HA 0.287 4.481 4.170 0.040 0.000 0.289 87 I C -1.695 174.475 176.117 0.088 0.000 1.010 87 I CA -0.894 60.441 61.300 0.059 0.000 1.098 87 I CB 3.189 41.243 38.000 0.090 0.000 1.266 87 I HN 0.257 8.483 8.210 0.026 0.000 0.434 88 E N 5.995 126.234 120.200 0.064 0.000 2.167 88 E HA 0.145 4.544 4.350 0.081 0.000 0.284 88 E C -1.616 175.029 176.600 0.075 0.000 1.016 88 E CA -0.149 56.288 56.400 0.062 0.000 0.817 88 E CB 1.343 31.051 29.700 0.012 0.000 1.080 88 E HN 0.483 8.863 8.360 0.034 0.000 0.397 89 F N 6.012 125.944 119.950 -0.029 0.000 2.482 89 F HA 0.298 4.805 4.527 -0.034 0.000 0.331 89 F C -1.880 173.900 175.800 -0.033 0.000 1.115 89 F CA -0.540 57.438 58.000 -0.036 0.000 0.955 89 F CB 4.213 43.184 39.000 -0.049 0.000 1.136 89 F HN 0.332 8.759 8.300 0.213 0.000 0.452 90 E N 5.700 125.866 120.200 -0.057 0.000 2.185 90 E HA 0.658 5.190 4.350 0.051 -0.151 0.261 90 E C -1.259 175.353 176.600 0.020 0.000 0.879 90 E CA -1.060 55.338 56.400 -0.004 0.000 0.756 90 E CB 1.903 31.572 29.700 -0.051 0.000 1.152 90 E HN 0.188 8.341 8.360 -0.345 0.000 0.416 91 V N -2.097 117.862 119.914 0.075 0.000 3.167 91 V HA 1.049 5.357 4.120 0.053 -0.156 0.310 91 V C -2.175 173.957 176.094 0.062 0.000 1.207 91 V CA -3.057 59.284 62.300 0.068 0.000 1.059 91 V CB 4.371 36.239 31.823 0.075 0.000 1.079 91 V HN 0.044 8.282 8.190 0.079 0.000 0.446 92 V N -2.023 117.936 119.914 0.074 0.000 2.588 92 V HA 0.402 4.723 4.120 0.135 -0.120 0.304 92 V C -0.952 175.259 176.094 0.194 0.000 1.042 92 V CA -1.540 60.834 62.300 0.123 0.000 0.877 92 V CB 3.778 35.661 31.823 0.100 0.000 0.996 92 V HN 0.185 8.375 8.190 0.065 0.039 0.425 93 Y N 8.628 129.023 120.300 0.158 0.000 2.569 93 Y HA -0.078 4.698 4.550 0.376 0.000 0.332 93 Y C -0.295 175.664 175.900 0.099 0.000 1.120 93 Y CA 1.011 59.225 58.100 0.190 0.000 1.416 93 Y CB 0.039 38.549 38.460 0.085 0.000 1.210 93 Y HN -0.084 8.400 8.280 0.340 0.000 0.528 94 V N 7.612 127.796 119.914 0.451 0.000 2.495 94 V HA 0.238 4.462 4.120 0.175 0.000 0.298 94 V C -2.177 174.045 176.094 0.214 0.000 1.031 94 V CA -0.948 61.496 62.300 0.241 0.000 0.871 94 V CB 1.801 33.718 31.823 0.158 0.000 0.988 94 V HN 0.559 9.056 8.190 0.511 0.000 0.432 95 A N 0.000 122.878 122.820 0.096 0.000 2.254 95 A HA 0.000 4.363 4.320 0.072 0.000 0.244 95 A CA 0.000 52.063 52.037 0.043 0.000 0.836 95 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 95 A HN 0.000 8.193 8.150 0.072 0.000 0.486